Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Molecular dependence of the large seebeck effect in τ;-type organic conductors
Δημιουργός/Συγγραφέας:	Aizawa H. Kuroki K. Yoshino H. [EL] Μούσδης, Γεώργιος Α.[EN] Mousdis, George A. [EL] Παπαβασιλείου Γεώργιος[EN] Papavassiliou, George C. Murata K.
Εκδότης:	Physical Society of Japan
Ημερομηνία:	2014
Γλώσσα:	Αγγλικά
ISSN:	0031-9015
DOI:	10.7566/JPSJ.83.104705
Περίληψη:	We study the Seebeck effect in the τ-type organic conductors, τ-(EDO-S,S-DMEDT-TTF)2(AuBr2)1+y and τ-(P-S,S-DMEDT- TTF)2(AuBr2)1+y , where EDO-S,S-DMEDT-TTF and P-S,S-DMEDT-TTF are abbreviated as OOSS and NNSS, respectively, both experimentally and theoretically. Theoretically in particular, we perform first-principles band calculation for the two materials and construct a two-orbital model, on the basis of which we calculate the Seebeck coefficient. We show that the calculated temperature dependence of the Seebeck coeffi cient S is semi-quantitatively consistent with the experimental observation. In both materials, the absolute value of the Seebeck coefficient is maximum at a certain temperature, and this temperature is lower for NNSS than for OOSS. From a band structure viewpoint, we find that this can be traced back to the narrowness of the band gap between the upper and the lower pudding-mold type bands. On the other hand, the Seebeck coef ficient of NNSS in the low temperature regime steeply increases with increasing temperature, which is due to the narrowness of the upper band. These differences in thermoelectric properties demonstrate the effectiveness of controlling the band structure through molecular modification.
Τίτλος πηγής δημοσίευσης:	Journal of the Physical Society of Japan
Τόμος/Κεφάλαιο:	83
Τεύχος:	10
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2014 The Physical Society of Japan.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Σημειώσεις:	Japan Society for the Promotion of Science, JSPS: 25400380, 26610101
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο